BA0N835VZI
TL;DR: BA0N835VZI (CAS 6466-14-4) is a chemical compound with molecular formula C13H13N5OS2 and molecular weight 319.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one
Also Known As: NCIStruc1_001493, NCIStruc2_001080, Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-, KST-1B7122, 2-Thio-8-cyclohexylthiotheophylline
| Molecular Formula | C13H13N5OS2 |
|---|---|
| Molecular Weight | 319.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 319.05615 |
| Heavy Atoms | 21 |
| Complexity | 435.0 |
Chemical Identifiers
| CAS Number | 6466-14-4 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CC=CC=N3 |
| InChIKey | JEQRSEYZISVMFU-UHFFFAOYSA-N |
Product Overview
BA0N835VZI (CAS 6466-14-4), with molecular formula C13H13N5OS2 and molecular weight 319.06 g/mol. IUPAC: 1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of BA0N835VZI
Property Insights of BA0N835VZI
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BA0N835VZI. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for BA0N835VZI. Following Lipinski's Rule of Five, BA0N835VZI has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BA0N835VZI?
The CAS number of BA0N835VZI is 6466-14-4.
What is the molecular formula of BA0N835VZI?
The molecular formula of BA0N835VZI is C13H13N5OS2.
What is the molecular weight of BA0N835VZI?
The molecular weight of BA0N835VZI is 319.06 g/mol.
Where can I buy BA0N835VZI?
You can request a quote for BA0N835VZI directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BA0N835VZI?
Yes, KEHONG BIO provides custom synthesis services for BA0N835VZI and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.